1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C25H23F3N6O3 — CID 58832646

IUPAC1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2coc(-c3ccccc3)n2)c1
InChIInChI=1S/C25H23F3N6O3/c1-15(29)22(35)30-12-16-6-5-9-19(10-16)34-20(11-21(33-34)25(26,27)28)23(36)31-13-18-14-37-24(32-18)17-7-3-2-4-8-17/h2-11,14-15H,12-13,29H2,1H3,(H,30,35)(H,31,36)/t15-/m0/s1
InChIKeyXOUYTXYXZYLESA-HNNXBMFYSA-N
MW512.49 g/mol
LogP3.44
Rot. Bonds8

About 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 58832646) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID58832646
Molecular FormulaC25H23F3N6O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC Name1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2coc(-c3ccccc3)n2)c1
InChIInChI=1S/C25H23F3N6O3/c1-15(29)22(35)30-12-16-6-5-9-19(10-16)34-20(11-21(33-34)25(26,27)28)23(36)31-13-18-14-37-24(32-18)17-7-3-2-4-8-17/h2-11,14-15H,12-13,29H2,1H3,(H,30,35)(H,31,36)/t15-/m0/s1
InChIKeyXOUYTXYXZYLESA-HNNXBMFYSA-N
XLogP3.44
TPSA128.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 58832646) is 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2coc(-c3ccccc3)n2)c1.
What is the InChIKey of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XOUYTXYXZYLESA-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-15(29)22(35)30-12-16-6-5-9-19(10-16)34-20(11-21(33-34)25(26,27)28)23(36)31-13-18-14-37-24(32-18)17-7-3-2-4-8-17/h2-11,14-15H,12-13,29H2,1H3,(H,30,35)(H,31,36)/t15-/m0/s1.
What are the key properties of 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 58832646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).